CAS 387-48-4 3-Fluoro-2-iodobenzoic acid (HCID 22320308)

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Basic information

CAS: 387-48-4
Standard SMILES: O=C(O)c1cccc(F)c1I
InChIKey: CXPLPVNWMLRKTO-UHFFFAOYSA-N
Molecular formula: C7H4FIO2
Average molar mass: 266.01 g/mol
Monoisotopic mass: 265.92400559

Names & identifiers

Preferred name: 3-Fluoro-2-iodobenzoic acid
IUPAC: 3-fluoro-2-iodobenzoic acid
English name: 3-FLUORO-2-IODOBENZOIC ACID
Molecular formula: C7H4FIO2
Molecular weight: 266.01

Names & synonyms

3-FLUORO-2-IODOBENZOIC ACID387-48-4DTXSID50624715RefChem:93895DTXCID80575468642-811-82-Iodo-3-fluorobenzoic acid3-Fluoro-2-iodo-benzoic acid3-Fluoro-2-Iodo benzoic acidC7H4FIO2MFCD077742493-FLUORO-2-IODOBENZOICACID

Show more names

BUTTPARK 122\01-053-Fluoro-2-iodobenzoicBenzoic acid, 3-fluoro-2-iodo-3-FLUORO-2-IODOBENZOIC ACID,98%3-Fluoro-2-Iodobenzoic Acid 2-Iodo-3-Fluorobenzoic Acid

SCHEMBL1586171CXPLPVNWMLRKTO-UHFFFAOYSA-NCL8084AKOS015853199CS-W005695AC-26047DS-12345SY043022

Database identifiers

CAS: 387-48-4
PubChem CID: 22320308
DTXSID: DTXSID50624715
EC Number: 642-811-8

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 152 · 152-153 °C
Boiling point: 314 · 314.0±27.0 °C(Predicted)
Density: 2.074 · 2.074±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: powder
pka: 2.52 · 2.52±0.10(Predicted)
color: White
InChI: InChI=1S/C7H4FIO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
InChIKey: CXPLPVNWMLRKTO-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(F)=C1I
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 303 · H303-H313-H333
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.